S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate

C16H15N3O3S — CID 168705887

IUPACS-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnn(-c3ccccc3)c(=O)c2)C1
InChIInChI=1S/C16H15N3O3S/c1-11(20)23-14-8-15(21)18(10-14)13-7-16(22)19(17-9-13)12-5-3-2-4-6-12/h2-7,9,14H,8,10H2,1H3
InChIKeyIBVCMNLQRKLVFO-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.62
Rot. Bonds3

About S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168705887) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168705887
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameS-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cnn(-c3ccccc3)c(=O)c2)C1
InChIInChI=1S/C16H15N3O3S/c1-11(20)23-14-8-15(21)18(10-14)13-7-16(22)19(17-9-13)12-5-3-2-4-6-12/h2-7,9,14H,8,10H2,1H3
InChIKeyIBVCMNLQRKLVFO-UHFFFAOYSA-N
XLogP1.62
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidine-3-carboxylate
CID 168694036
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-phenylpyridazin-3-one
CID 168709213
5-(4-amino-2-oxopyrrolidin-1-yl)-2-phenylpyridazin-3-one
CID 168700057
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(4-benzylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707172
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate (CID 168705887) is S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cnn(-c3ccccc3)c(=O)c2)C1.
What is the InChIKey of S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is IBVCMNLQRKLVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11(20)23-14-8-15(21)18(10-14)13-7-16(22)19(17-9-13)12-5-3-2-4-6-12/h2-7,9,14H,8,10H2,1H3.
What are the key properties of S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 329.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(6-oxo-1-phenylpyridazin-4-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).